Crystal structure of the sodium salt of mesotrione: a triketone herbicide.

The crystal structure of the sodium salt of mesotrione, namely, -poly[[sodium-μ-2-[(4-methane-sulfonyl-2-nitro-phen-yl)carbon-yl]-3-oxo-cyclo-hex-1-en-1-olato] ethanol monosolvate], {[Na(CHNOS)]CHOH}, is described. The X-ray structural analysis results reveal that the coordination sphere is established by two chelating O atoms, the O atom of the coordinated ethanol mol-ecule, and an O atom from the methyl-sulfonyl group of a neighboring mol-ecule. Simultaneously, an O atom of the cyclo-hexane fragment serves as a bridge to a neighboring sodium ion, forming a flat Na-O-Na-O quadrangle, thereby forming a mono-periodic polymer.

Erratum: Generating Multibillion Chemical Space of Readily Accessible Screening Compounds.

[This corrects the article DOI: 10.1016/j.isci.

Generating Multibillion Chemical Space of Readily Accessible Screening Compounds.

An approach to the generation of ultra-large chemical libraries of readily accessible ("REAL") compounds is described. The strategy is based on the use of two- or three-step three-component reaction sequences and available starting materials with pre-validated chemical reactivity. After the preliminary parallel experiments, the methods with at least ∼80% synthesis success rate (such as acylation - deprotection - acylation of monoprotected diamines or amide formation - click reaction with functionalized azides) can be selected and used to generate the target chemical space.

SAR by Space: Enriching Hit Sets from the Chemical Space.

We introduce SAR-by-Space, a concept to drastically accelerate structure-activity relationship (SAR) elucidation by synthesizing neighboring compounds that originate from vast chemical spaces. The space navigation is accomplished within minutes on affordable standard computer hardware using a tree-based molecule descriptor and dynamic programming. Maximizing the synthetic accessibility of the results from the computer is achieved by applying a careful selection of building blocks in combination with suitably chosen reactions; a decade of in-house quality control shows that this is a crucial part in the process.

One-Pot Parallel Synthesis of 5-(Dialkylamino)tetrazoles.

Two protocols for the combinatorial synthesis of 5-(dialkylamino)tetrazoles were developed. The best success rate (67%) was shown by the method that used primary and secondary amines, 2,2,2-trifluoroethylthiocarbamate, and sodium azide as the starting reagents. The key steps included the formation of unsymmetrical thiourea, subsequent alkylation with 1,3-propane sultone and cyclization with azide anion.

Crystal structure of aqua-tris-{μ--[bis(diethyl-amino)phosphoryl]-2,2,2-tri-chloroacetamidato-κ,':}calciumsodium.

In the mol-ecular structure of the title compound, [CaNa(CHClNOP)(HO)], the Ca ion has a slightly distorted octa-hedral coordination environment defined by six O atoms which belong to the carbonyl and phosphoryl groups of the three coordinating ligands. Two Cl atoms of CCl groups and four O atoms form the coordination environment of the Na ion: three from the carbonyl groups of ligands and one O atom from a coordinating water mol-ecule. In the crystal, the bimetallic complexes are assembled into chains along the -axis direction O-H⋯O hydrogen bonds that involve the coordinating water mol-ecules and the phosphoryl groups.

Hexa-μ2-chlorido-μ4-oxido-tetra-kis[(morpholine-κN)copper(II)] methanol disolvate.

In the title solvate, [Cu4(μ2-Cl)6(μ4-O)(C4H9NO)4]·2CH3OH, each Cu(2+) ion in the tetra-nuclear complex has a trigonal-bipyramidal coordination arising from three bridging chloride ions in equatorial positions and the central μ4-O(2-) ion and morpholine N atom in axial positions. The morpholine rings adopt chair conformations, with the N-Cu bonds in equatorial orientations. In the crystal, the components are linked by N-H⋯O and O-H⋯O and O-H⋯Cl hydrogen bonds, which generate a three-dimensional network.

Chlorido[N,N'-dibenzyl-N''-(trichloroacetyl)phosphoramidato-κ2O,O'](1,10-phenanthroline-κ2N,N')copper(II).

In the title complex, [Cu(C16H16Cl3N3O2P)Cl(C12H8N2)], the Cu(II) cation presents a square-pyramidal environment, where the CuO2N2 base is formed by two O atoms from carbonyl and phosphoryl groups, and by two N atoms from a 1,10-phenanthroline molecule. A coordinated Cl atom occupies the apex. N-H···Cl hydrogen bonds link the molecules into one-dimensional chains.

Tetra-methyl N,N'-(2,2,3,3,4,4-hexa-fluoro-1,5-dioxopentane-1,5-di-yl)bis-(phospho-ramidate).

The mol-ecule of the title compound, C(9)H(14)F(6)N(2)O(8)P(2), lies on a twofold rotation axis that passes through the middle C atom of the three-atom fluoro-methyl-ene unit. The carbonyl and phosphoryl groups are in an antiperiplanar conformation. In the crystal, N-H⋯O=P hydrogen bonds link the mol-ecules into polymeric chains parallel to the c axis.

2-Ureido-1,3-thia-zol-3-ium dihydrogen phosphate.

The title compound, C(4)H(6)N(3)OS(+)·H(2)PO(4) (-), (I), was obtained as a result of hydrolysis of [(1,3-thia-zol-2-yl-amino)-carbon-yl]-phospho-ramidic acid, (II), in water. X-ray analysis has shown that the N-P bond in (II) breaks, leading to the formation of the substituted carbamide (I). This compound exists as an inter-nal salt.